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	hartrees
Energy at 0K	-359.164442
Energy at 298.15K	-359.172108
HF Energy	-359.164442
Nuclear repulsion energy	248.190144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3075	3057	10.90
2	A'	2987	2970	13.11
3	A'	2969	2952	14.90
4	A'	1732	1722	309.44
5	A'	1442	1434	1.52
6	A'	1421	1413	5.00
7	A'	1354	1346	16.90
8	A'	1333	1325	73.12
9	A'	1275	1268	174.48
10	A'	1102	1096	13.41
11	A'	1022	1016	36.59
12	A'	886	881	9.28
13	A'	809	804	222.00
14	A'	653	650	70.44
15	A'	536	533	3.22
16	A'	353	351	0.80
17	A'	214	213	0.55
18	A"	3080	3062	16.80
19	A"	3018	3001	16.27
20	A"	1404	1395	7.11
21	A"	1225	1218	0.37
22	A"	1121	1114	4.22
23	A"	791	787	0.83
24	A"	729	725	12.98
25	A"	251	249	0.47
26	A"	134	134	0.94
27	A"	68	67	0.15

Atom	x (Å)	y (Å)	z (Å)
N1	1.123	-0.345	0.000
O2	0.000	0.590	0.000
O3	2.189	0.225	0.000
O4	0.851	-1.533	0.000
C5	-1.284	-0.078	0.000
C6	-2.326	1.028	0.000
H7	-1.365	-0.727	0.898
H8	-1.365	-0.727	-0.898
H9	-3.339	0.579	0.000
H10	-2.228	1.668	0.898
H11	-2.228	1.668	-0.898

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4618	1.2091	1.2179	2.4222	3.7121	2.6722	2.6722	4.5569	4.0110	4.0110
O2	1.4618		2.2194	2.2874	1.4479	2.3665	2.0987	2.0987	3.3391	2.6327	2.6327
O3	1.2091	2.2194		2.2087	3.4867	4.5857	3.7871	3.7871	5.5395	4.7327	4.7327
O4	1.2179	2.2874	2.2087		2.5842	4.0804	2.5231	2.5231	4.6926	4.5312	4.5312
C5	2.4222	1.4479	3.4867	2.5842		1.5188	1.1108	1.1108	2.1572	2.1783	2.1783
C6	3.7121	2.3665	4.5857	4.0804	1.5188		2.1929	2.1929	1.1080	1.1075	1.1075
H7	2.6722	2.0987	3.7871	2.5231	1.1108	2.1929		1.7955	2.5320	2.5457	3.1156
H8	2.6722	2.0987	3.7871	2.5231	1.1108	2.1929	1.7955		2.5320	3.1156	2.5457
H9	4.5569	3.3391	5.5395	4.6926	2.1572	1.1080	2.5320	2.5320		1.7963	1.7963
H10	4.0110	2.6327	4.7327	4.5312	2.1783	1.1075	2.5457	3.1156	1.7963		1.7968
H11	4.0110	2.6327	4.7327	4.5312	2.1783	1.1075	3.1156	2.5457	1.7963	1.7968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	112.703	O2	N1	O3	112.048
O2	N1	O4	116.921	O2	C5	C6	105.794
O2	C5	H7	109.506	O2	C5	H8	109.506
O3	N1	O4	131.031	C5	C6	H9	109.423
C5	C6	H10	111.109	C5	C6	H11	111.109
C6	C5	H7	112.078	C6	C5	H8	112.078
H7	C5	H8	107.846	H9	C6	H10	108.344
H9	C6	H11	108.344	H10	C6	H11	108.427

All results from a given calculation for C₂H₅NO₃ (Nitric acid, ethyl ester)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	N	0.348
2	O	-0.227
3	O	-0.183
4	O	-0.191
5	C	0.073
6	C	-0.072
7	H	0.048
8	H	0.048
9	H	0.046
10	H	0.054
11	H	0.054

	x	y	z	Total
	-2.841	0.175	0.000	2.846
CHELPG
AIM
ESP

	x	y	z
x	8.895	-0.409	0.000
y	-0.409	6.465	0.000
z	0.000	0.000	4.330

<r²>	181.335
(<r²>)^1/2	13.466

All results from a given calculation for C2H5NO3 (Nitric acid, ethyl ester)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₅NO₃ (Nitric acid, ethyl ester)